6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one

C31H30ClFN6O2 — CID 146235851

About 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235851) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235851
• Molecular Formula: C31H30ClFN6O2
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.21
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C2(CC2)C1
• InChI: InChI=1S/C31H30ClFN6O2/c1-5-24(40)37-14-15-38(31(17-37)11-12-31)28-21-16-22(32)26(20-8-6-7-9-23(20)33)35-29(21)39(30(41)36-28)27-19(4)10-13-34-25(27)18(2)3/h5-10,13,16,18H,1,11-12,14-15,17H2,2-4H3
• InChIKey: WPVZFFKCYZHTRE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235851) is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C2(CC2)C1.

What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is WPVZFFKCYZHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-5-24(40)37-14-15-38(31(17-37)11-12-31)28-21-16-22(32)26(20-8-6-7-9-23(20)33)35-29(21)39(30(41)36-28)27-19(4)10-13-34-25(27)18(2)3/h5-10,13,16,18H,1,11-12,14-15,17H2,2-4H3.

What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 573.07 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).